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Title: Review—Materials Science Predictions of Thermal Runaway in Layered Metal-Oxide Cathodes: A Review of Thermodynamics

Abstract

Accurate models of thermal runaway in lithium-ion batteries require quantitative knowledge of heat release during thermochemical processes. A capability to predict at least some aspects of heat release for a wide variety of candidate materials a priori is desirable. This work establishes a framework for predicting staged heat release from basic thermodynamic properties for layered metal-oxide cathodes. Available enthalpies relevant to thermal decomposition of layered metal-oxide cathodes are reviewed and assembled in this work to predict potential heat release in the presence of alkyl-carbonate electrolytes with varying state of charge. Cathode delithiation leads to a less stable metal oxide subject to phase transformations including oxygen release when heated. We recommend reaction enthalpies and show the thermal consequences of metal-oxide phase changes and solvent oxidation within the battery are of comparable magnitudes. Heats of reaction are related in this work to typical observations reported in the literature for species characterization and calorimetry. The methods and assembled databases of formation and reaction enthalpies in this work lay groundwork a new generation of thermal runaway models based on fundamental material thermodynamics, capable of predicting accurate maximum cell temperatures and hence cascading cell-to-cell propagation rates.

Authors:
ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Electricity (OE)
OSTI Identifier:
1630232
Alternate Identifier(s):
OSTI ID: 1619237
Report Number(s):
SAND-2020-4802J
Journal ID: ISSN 1945-7111
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Published Article
Journal Name:
Journal of the Electrochemical Society (Online)
Additional Journal Information:
Journal Name: Journal of the Electrochemical Society (Online) Journal Volume: 167 Journal Issue: 9; Journal ID: ISSN 1945-7111
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Shurtz, Randy C., and Hewson, John C. Review—Materials Science Predictions of Thermal Runaway in Layered Metal-Oxide Cathodes: A Review of Thermodynamics. United States: N. p., 2020. Web. doi:10.1149/1945-7111/ab8fd9.
Shurtz, Randy C., & Hewson, John C. Review—Materials Science Predictions of Thermal Runaway in Layered Metal-Oxide Cathodes: A Review of Thermodynamics. United States. doi:https://doi.org/10.1149/1945-7111/ab8fd9
Shurtz, Randy C., and Hewson, John C. Wed . "Review—Materials Science Predictions of Thermal Runaway in Layered Metal-Oxide Cathodes: A Review of Thermodynamics". United States. doi:https://doi.org/10.1149/1945-7111/ab8fd9.
@article{osti_1630232,
title = {Review—Materials Science Predictions of Thermal Runaway in Layered Metal-Oxide Cathodes: A Review of Thermodynamics},
author = {Shurtz, Randy C. and Hewson, John C.},
abstractNote = {Accurate models of thermal runaway in lithium-ion batteries require quantitative knowledge of heat release during thermochemical processes. A capability to predict at least some aspects of heat release for a wide variety of candidate materials a priori is desirable. This work establishes a framework for predicting staged heat release from basic thermodynamic properties for layered metal-oxide cathodes. Available enthalpies relevant to thermal decomposition of layered metal-oxide cathodes are reviewed and assembled in this work to predict potential heat release in the presence of alkyl-carbonate electrolytes with varying state of charge. Cathode delithiation leads to a less stable metal oxide subject to phase transformations including oxygen release when heated. We recommend reaction enthalpies and show the thermal consequences of metal-oxide phase changes and solvent oxidation within the battery are of comparable magnitudes. Heats of reaction are related in this work to typical observations reported in the literature for species characterization and calorimetry. The methods and assembled databases of formation and reaction enthalpies in this work lay groundwork a new generation of thermal runaway models based on fundamental material thermodynamics, capable of predicting accurate maximum cell temperatures and hence cascading cell-to-cell propagation rates.},
doi = {10.1149/1945-7111/ab8fd9},
journal = {Journal of the Electrochemical Society (Online)},
number = 9,
volume = 167,
place = {United States},
year = {2020},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
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DOI: https://doi.org/10.1149/1945-7111/ab8fd9

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